Fenpropathrin_CONF502_gas

Title:	Fenpropathrin_CONF502_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419762
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF502_gas
O	0.520777	2.262553	0.737892
O	0.842944	2.565778	-1.452006
O	-1.990577	-2.197562	1.479167
N	-1.853029	3.272811	2.805355
C	3.709642	1.410974	-0.925478
C	3.867164	2.863116	-0.599072
C	2.702512	2.080980	0.002591
C	3.314303	0.969707	-2.316732
C	4.616384	0.386715	-0.275698
C	4.931070	3.313810	0.379373
C	3.618264	3.920805	-1.650333
C	1.298293	2.327637	-0.365896
C	-0.876844	2.415007	0.537740
C	-1.521499	1.116547	0.117653
C	-1.410822	2.890194	1.816669
C	-1.471954	0.021385	0.968882
C	-2.124239	1.010995	-1.126755
C	-2.042636	-1.180782	0.578639
C	-2.700579	-0.192464	-1.502467
C	-2.669087	-1.290389	-0.659254
C	-2.056048	-3.493100	1.046349
C	-1.162623	-3.983947	0.102315
C	-3.009505	-4.322111	1.615408
C	-1.237672	-5.314770	-0.275526
C	-3.067200	-5.655461	1.236146
C	-2.188865	-6.154801	0.286669
H	2.821093	1.836096	1.052303
H	2.653338	1.653293	-2.837717
H	4.213164	0.842962	-2.923533
H	2.810132	0.002676	-2.275395
H	5.566122	0.322556	-0.810329
H	4.838395	0.599840	0.767866
H	4.152740	-0.600410	-0.310258
H	4.667969	4.286213	0.798484
H	5.072026	2.631657	1.215074
H	5.893063	3.423090	-0.125304
H	2.848493	3.666261	-2.370795
H	3.321988	4.858403	-1.176505
H	4.542120	4.111645	-2.199758
H	-1.079574	3.184585	-0.213849
H	-1.002660	0.091792	1.942930
H	-2.138180	1.857460	-1.800051
H	-3.182442	-0.280399	-2.466810
H	-3.130966	-2.219822	-0.964707
H	-0.414383	-3.332379	-0.330846
H	-3.693418	-3.922748	2.352718
H	-0.542799	-5.698115	-1.010973
H	-3.809569	-6.303560	1.682738
H	-2.240771	-7.193345	-0.010602

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.351708
O1	C13	1.420087
O2	C12	1.201536
O3	C18	1.359229
O3	C21	1.367493
N4	C15	1.148670
C5	C8	1.512150
C5	C7	1.524641
C5	C9	1.514431
C5	C6	1.496686
C6	C10	1.514059
C6	C11	1.511889
C6	C7	1.526483
C7	H27	1.084401
C7	C12	1.472567
C8	H28	1.084246
C8	H30	1.091351
C8	H29	1.091890
C9	H33	1.091135
C9	H32	1.087997
C9	H31	1.091764
C10	H36	1.091820
C10	H35	1.087933
C10	H34	1.091075
C11	H38	1.091505
C11	H39	1.091695
C11	H37	1.084622
C13	C14	1.509322
C13	C15	1.465126
C13	H40	1.094640
C14	C16	1.387957
C14	C17	1.386718
C16	C18	1.386785
C16	H41	1.083496
C17	H42	1.081677
C17	C19	1.386233
C18	C20	1.391702
C19	H43	1.081611
C19	C20	1.384716
C20	H44	1.081887
C21	C23	1.385701
C21	C22	1.389366
C22	C24	1.385455
C22	H45	1.082604
C23	C25	1.387440
C23	H46	1.082060
C24	H47	1.081982
C24	C26	1.387978
C25	H48	1.081937
C25	C26	1.386477
C26	H49	1.081498

Total SCF energy

	Value	Units
Total Energy	-1132.67540660	Eh
Nuclear Repulsion	2204.61424118	Eh
Electronic Energy	-3337.28964778	Eh
One Electron Energy	-5917.78552226	Eh
Two Electron Energy	2580.49587448	Eh
Potential Energy	-2260.39728394	Eh
Kinetic Energy	1127.72187734	Eh
Virial Ratio	2.00439251
Dispersion correction	-0.023338827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.99308	-29.03841	0.95467
y	3.05775	-4.22159	-1.16385
z	-12.93588	11.69020	-1.24568
μ [Debye]			4.96637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6754066	Eh
Final Single Point Energy	-1132.69874543
Nuclear Repulsion	2204.61424118	Eh
Dispersion correction	-0.023338827	Eh

Report data

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